3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.1342 -1.9231 -1.3248 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7257 -0.0942 2.2108 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 1.3951 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3446 -1.0732 2.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4311 -1.7934 0.5864 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6884 0.8260 -1.2748 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9203 -0.3698 -0.6934 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 3.4806 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4568 0.3828 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 2.4552 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7781 0.3436 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1541 -0.7687 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8970 2.8661 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7461 -0.6788 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1829 -0.9537 1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -1.0073 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 -1.7724 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4157 1.3012 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9027 3.8828 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3086 -1.4975 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6267 -0.5673 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6724 -1.1076 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 -1.5478 -1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 -0.6175 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8875 -1.1613 -2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 4.3174 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 3.8794 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 2.0649 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4944 2.9315 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 2.0260 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 2.4799 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8563 -2.6580 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1070 2.2488 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9904 4.7308 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6068 4.2645 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8905 3.4216 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4508 1.2679 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3607 -1.9300 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7129 -0.2692 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9980 -0.2223 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7899 -1.3254 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8262 -1.9853 -2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 15 2 0 0 0 0
5 14 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 37 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 18 2 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 19 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
15 16 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-butoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-(2,6-difluoro-4-methylphenyl)methanone
4.2 InChl
InChI=1S/C18H17F2N3O2/c1-3-4-5-25-17-11(8-21-18-12(17)9-22-23-18)16(24)15-13(19)6-10(2)7-14(15)20/h6-9H,3-5H2,1-2H3,(H,21,22,23)
4.3 InChlKey
SCFMWQIQBVZOQR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC1=C(C=NC2=NNC=C12)C(=O)C3=C(C=C(C=C3F)C)F
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
